1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea

C23H24FN3O — CID 66550484

IUPAC1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
SMILESCCc1cc2c(NC(=O)N[C@@H]3CC[C@H](c4ccccc4)C3)c(F)ccc2cn1
InChIInChI=1S/C23H24FN3O/c1-2-18-13-20-17(14-25-18)9-11-21(24)22(20)27-23(28)26-19-10-8-16(12-19)15-6-4-3-5-7-15/h3-7,9,11,13-14,16,19H,2,8,10,12H2,1H3,(H2,26,27,28)/t16-,19+/m0/s1
InChIKeyBJZNLILSDYLCPF-QFBILLFUSA-N
MW377.46 g/mol
LogP5.39
Rot. Bonds4

About 1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea

1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea (PubChem CID 66550484) has the molecular formula C23H24FN3O and a molecular weight of 377.46 g/mol. Its IUPAC name is 1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea.

Molecular Properties

Compound Name1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
PubChem CID66550484
Molecular FormulaC23H24FN3O
Molecular Weight377.46 g/mol
Exact Mass377.19
IUPAC Name1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
SMILESCCc1cc2c(NC(=O)N[C@@H]3CC[C@H](c4ccccc4)C3)c(F)ccc2cn1
InChIInChI=1S/C23H24FN3O/c1-2-18-13-20-17(14-25-18)9-11-21(24)22(20)27-23(28)26-19-10-8-16(12-19)15-6-4-3-5-7-15/h3-7,9,11,13-14,16,19H,2,8,10,12H2,1H3,(H2,26,27,28)/t16-,19+/m0/s1
InChIKeyBJZNLILSDYLCPF-QFBILLFUSA-N
XLogP5.39
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.46
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea with MolForge

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Related Compounds

1-[6-fluoro-3-(2-methylpropyl)isoquinolin-5-yl]-3-(3-phenylcyclopentyl)urea
CID 77476158
1-(6-fluoro-3-methylisoquinolin-5-yl)-3-[(1R,3R)-3-phenylcyclopentyl]urea
CID 66551086
1-[2,6-di(propan-2-yl)phenyl]-3-(3-phenylcyclohexyl)urea
CID 19935050
1-(1H-indazol-4-yl)-3-[(1S,3S)-3-phenylcyclopentyl]urea
CID 66551085
1-[(2-methylpyrimidin-4-yl)methyl]-3-(4-phenylcyclohexyl)urea
CID 126768193
1-[(1S,3R)-3-(3-fluorophenyl)cyclopentyl]-3-(1-methylindazol-4-yl)urea
CID 66550281
N-[(1R,3R)-3-phenylcyclohexyl]acetamide
CID 102139469
1-cycloheptyl-3-(2,6-difluorophenyl)urea
CID 47132653
1-(3-aminocyclohexyl)-3-[3-(3-fluorophenyl)cyclopentyl]urea
CID 128811232
3-fluoro-2-[(3-methylcyclohexyl)carbamoylamino]benzoic acid
CID 81498841
1-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)-3-(3-phenylcyclopentyl)urea
CID 77138131
1-(1-methyl-2-oxo-3,4-dihydroquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea
CID 66550054

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea?
The IUPAC name of 1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea (CID 66550484) is 1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea.
What is the SMILES notation for 1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea?
The canonical SMILES for 1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea is CCc1cc2c(NC(=O)N[C@@H]3CC[C@H](c4ccccc4)C3)c(F)ccc2cn1.
What is the InChIKey of 1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea?
The InChIKey is BJZNLILSDYLCPF-QFBILLFUSA-N. The full InChI is InChI=1S/C23H24FN3O/c1-2-18-13-20-17(14-25-18)9-11-21(24)22(20)27-23(28)26-19-10-8-16(12-19)15-6-4-3-5-7-15/h3-7,9,11,13-14,16,19H,2,8,10,12H2,1H3,(H2,26,27,28)/t16-,19+/m0/s1.
What are the key properties of 1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea?
1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea has a molecular weight of 377.46 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-6-fluoroisoquinolin-5-yl)-3-[(1R,3S)-3-phenylcyclopentyl]urea is sourced from PubChem (CID 66550484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).